#------------------------------------------------------------------------------
#$Date: 2024-11-19 13:44:02 +0200 (Tue, 19 Nov 2024) $
#$Revision: 295994 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/98/4349861.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4349861
loop_
_publ_author_name
'Zhang, Wan-Ying'
'Zhang, Yi-Quan'
'Jiang, Shang-Da'
'Sun, Wen-Bin'
'Li, Hong-Feng'
'Wang, Bing-Wu'
'Chen, Peng'
'Yan, Peng-Fei'
'Gao, Song'
_publ_section_title
;
 Dramatic impact of the lattice solvent on the dynamic magnetic relaxation
 of dinuclear dysprosium single-molecule magnets
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1575
_journal_paper_doi               10.1039/C8QI00266E
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C80 H66 Cl12 O14 Y2'
_chemical_formula_weight         1854.550
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_audit_creation_date             15-01-06
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_update_record
;
2015-07-16 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                103.008(5)
_cell_angle_beta                 92.037(5)
_cell_angle_gamma                108.773(5)
_cell_formula_units_Z            1
_cell_length_a                   11.7403(7)
_cell_length_b                   13.8267(8)
_cell_length_c                   13.9874(9)
_cell_volume                     2080.2(2)
_refine_ls_R_factor_all          0.104
_cod_data_source_file            c8qi00266e2.cif
_cod_data_source_block           1_CCDC1
_cod_database_code               4349861
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Y1 Y 0.5473(0) 0.4345(0) 0.0932(0) 1.000 d Uani 0.03562(13)
Cl5 Cl 0.6582(3) 0.8010(2) 0.2727(3) 1.000 d Uani 0.1870(14)
Cl3 Cl 0.2172(2) 0.3789(2) 0.4534(2) 1.000 d Uani 0.1466(9)
Cl6 Cl 0.8227(3) 1.0003(3) 0.3663(3) 1.000 d Uani 0.1870(13)
O4 O 0.3589(3) 0.3366(2) 0.1169(2) 1.000 d Uani 0.0475(7)
Cl2 Cl 0.1136(4) 0.1625(3) 0.4463(3) 1.000 d Uani 0.2101(17)
O2 O 0.4378(2) 0.5375(2) 0.0611(2) 1.000 d Uani 0.0364(6)
Cl4 Cl 0.6028(4) 0.9389(4) 0.4401(3) 1.000 d Uani 0.241(2)
O7 O 0.6397(2) 0.3995(2) 0.2200(2) 1.000 d Uani 0.0447(7)
O1 O 0.4794(3) 0.5383(2) 0.2463(2) 1.000 d Uani 0.0476(7)
O6 O 0.7154(2) 0.5812(2) 0.1550(2) 1.000 d Uani 0.0437(7)
O3 O 0.7418(3) 0.4118(2) 0.0080(2) 1.000 d Uani 0.0484(7)
O5 O 0.5140(3) 0.2657(2) 0.0094(2) 1.000 d Uani 0.0500(8)
Cl1 Cl 0.3273(3) 0.2319(4) 0.3596(3) 1.000 d Uani 0.238(2)
C2 C 0.3795(4) 0.5649(3) 0.2219(3) 1.000 d Uani 0.0451(10)
C7 C 0.3628(3) 0.5636(3) 0.1236(3) 1.000 d Uani 0.0383(9)
C29 C 0.7571(4) 0.3859(3) 0.3522(3) 1.000 d Uani 0.0433(10)
C33 C 0.9069(4) 0.7047(3) 0.2187(3) 1.000 d Uani 0.0444(10)
C30 C 0.7374(4) 0.4440(3) 0.2788(3) 1.000 d Uani 0.0400(9)
C17 C 0.2853(4) 0.2440(3) 0.0834(3) 1.000 d Uani 0.0408(9)
C38 C 0.9848(4) 0.7646(4) 0.3028(4) 1.000 d Uani 0.0592(13)
H38 H 0.9767 0.7423 0.3609 1.000 calc Uiso 0.07100
C3 C 0.3023(5) 0.5902(4) 0.2870(4) 1.000 d Uani 0.0605(13)
H3 H 0.3148 0.5911 0.3533 1.000 calc Uiso 0.07300
C6 C 0.2659(4) 0.5902(3) 0.0909(3) 1.000 d Uani 0.0437(10)
C32 C 0.8077(4) 0.6045(3) 0.2161(3) 1.000 d Uani 0.0399(9)
C24 C 0.6580(5) 0.3134(4) 0.3754(4) 1.000 d Uani 0.0655(15)
H24 H 0.5813 0.3033 0.3462 1.000 calc Uiso 0.07900
C23 C 0.1230(4) 0.3068(4) 0.1520(3) 1.000 d Uani 0.0499(11)
H23 H 0.1725 0.3748 0.1528 1.000 calc Uiso 0.06000
C18 C 0.1622(4) 0.2224(3) 0.1162(3) 1.000 d Uani 0.0445(10)
C31 C 0.8218(4) 0.5412(3) 0.2785(3) 1.000 d Uani 0.0462(10)
H31 H 0.8922 0.5661 0.3224 1.000 calc Uiso 0.05500
C15 C 0.4266(4) 0.1787(3) -0.0144(4) 1.000 d Uani 0.0467(10)
C13 C 0.3869(5) -0.0147(4) -0.0884(5) 1.000 d Uani 0.0741(17)
H13 H 0.3218 -0.0318 -0.0520 1.000 calc Uiso 0.08900
C4 C 0.2062(5) 0.6141(5) 0.2521(4) 1.000 d Uani 0.0698(15)
H4 H 0.1528 0.6301 0.2954 1.000 calc Uiso 0.08400
C16 C 0.3138(4) 0.1651(3) 0.0175(4) 1.000 d Uani 0.0524(12)
H16 H 0.2534 0.0997 -0.0062 1.000 calc Uiso 0.06300
C5 C 0.1876(4) 0.6150(4) 0.1553(4) 1.000 d Uani 0.0580(13)
H5 H 0.1227 0.6321 0.1331 1.000 calc Uiso 0.07000
C37 C 1.0746(5) 0.8574(4) 0.3012(5) 1.000 d Uani 0.0793(18)
H37 H 1.1271 0.8970 0.3581 1.000 calc Uiso 0.09500
C14 C 0.4519(4) 0.0897(4) -0.0814(4) 1.000 d Uani 0.0571(13)
C22 C 0.0117(4) 0.2912(5) 0.1866(4) 1.000 d Uani 0.0615(13)
H22 H -0.0137 0.3485 0.2100 1.000 calc Uiso 0.07400
C1 C 0.5162(6) 0.5555(6) 0.3481(4) 1.000 d Uani 0.085(2)
H1A H 0.4589 0.5042 0.3746 1.000 calc Uiso 0.12800
H1B H 0.5199 0.6250 0.3826 1.000 calc Uiso 0.12800
H1C H 0.5947 0.5490 0.3562 1.000 calc Uiso 0.12800
C19 C 0.0865(4) 0.1222(4) 0.1159(4) 1.000 d Uani 0.0591(12)
H19 H 0.1107 0.0644 0.0917 1.000 calc Uiso 0.07100
C8 C 0.8217(5) 0.3644(5) 0.0411(4) 1.000 d Uani 0.0781(18)
H8A H 0.8092 0.3584 0.1072 1.000 calc Uiso 0.11700
H8B H 0.9040 0.4073 0.0399 1.000 calc Uiso 0.11700
H8C H 0.8058 0.2955 -0.0017 1.000 calc Uiso 0.11700
C21 C -0.0616(5) 0.1918(5) 0.1866(4) 1.000 d Uani 0.0740(16)
H21 H -0.1364 0.1816 0.2105 1.000 calc Uiso 0.08900
C20 C -0.0250(5) 0.1071(5) 0.1514(4) 1.000 d Uani 0.0727(16)
H20 H -0.0750 0.0395 0.1513 1.000 calc Uiso 0.08700
C36 C 1.0865(5) 0.8908(5) 0.2181(6) 1.000 d Uani 0.089(2)
H36 H 1.1459 0.9544 0.2181 1.000 calc Uiso 0.10600
C28 C 0.8706(5) 0.3995(4) 0.3969(4) 1.000 d Uani 0.0589(13)
H28 H 0.9396 0.4489 0.3839 1.000 calc Uiso 0.07100
C25 C 0.6695(6) 0.2553(5) 0.4411(5) 1.000 d Uani 0.086(2)
H25 H 0.6010 0.2078 0.4568 1.000 calc Uiso 0.10300
C26 C 0.7811(7) 0.2675(5) 0.4828(4) 1.000 d Uani 0.0807(18)
H26 H 0.7894 0.2273 0.5260 1.000 calc Uiso 0.09700
C34 C 0.9199(4) 0.7395(4) 0.1333(4) 1.000 d Uani 0.0597(13)
H34 H 0.8670 0.7006 0.0765 1.000 calc Uiso 0.07200
C40 C 0.1961(7) 0.2499(7) 0.3867(5) 1.000 d Uani 0.109(3)
H40 H 0.1481 0.2381 0.3237 1.000 calc Uiso 0.13100
C9 C 0.5474(5) 0.1137(5) -0.1368(5) 1.000 d Uani 0.084(2)
H9 H 0.5928 0.1838 -0.1318 1.000 calc Uiso 0.10100
C12 C 0.4175(6) -0.0948(5) -0.1493(6) 1.000 d Uani 0.095(2)
H12 H 0.3741 -0.1652 -0.1532 1.000 calc Uiso 0.11400
C39 C 0.6721(8) 0.9283(7) 0.3352(7) 1.000 d Uani 0.118(3)
H39 H 0.6381 0.9596 0.2902 1.000 calc Uiso 0.14200
C10 C 0.5765(6) 0.0339(6) -0.2001(6) 1.000 d Uani 0.119(3)
H10 H 0.6386 0.0501 -0.2394 1.000 calc Uiso 0.14300
C27 C 0.8798(6) 0.3384(5) 0.4614(4) 1.000 d Uani 0.0770(17)
H27 H 0.9560 0.3465 0.4904 1.000 calc Uiso 0.09200
C35 C 1.0109(5) 0.8314(5) 0.1320(5) 1.000 d Uani 0.085(2)
H35 H 1.0216 0.8534 0.0738 1.000 calc Uiso 0.10200
C11 C 0.5120(7) -0.0685(6) -0.2032(7) 1.000 d Uani 0.121(3)
H11 H 0.5332 -0.1220 -0.2434 1.000 calc Uiso 0.14600
loop_
_atom_type_symbol
_atom_type_radius_bond
Y 1.200
Cl 1.200
O 1.200
C 1.200
H 1.200
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Y1 Y1 . 2_665 97.81(8) no
O4 Y1 O2 . . 79.46(10) no
O4 Y1 O2 . 2_665 114.32(10) no
O4 Y1 O1 . . 70.95(10) no
O4 Y1 O6 . . 146.81(11) no
O4 Y1 O3 . . 140.47(10) no
O2 Y1 Y1 . 2_665 33.57(7) no
O2 Y1 Y1 2_665 2_665 33.95(6) no
O2 Y1 O2 2_665 . 67.52(10) no
O2 Y1 O1 . . 64.18(9) no
O2 Y1 O1 2_665 . 129.32(9) no
O2 Y1 O6 2_665 . 90.45(10) no
O2 Y1 O3 2_665 . 63.67(9) no
O2 Y1 O3 . . 126.65(9) no
O7 Y1 Y1 . 2_665 164.96(7) no
O7 Y1 O4 . . 93.61(11) no
O7 Y1 O2 . 2_665 145.27(10) no
O7 Y1 O2 . . 141.64(10) no
O7 Y1 O1 . . 77.82(10) no
O7 Y1 O6 . . 74.17(10) no
O7 Y1 O3 . . 81.69(10) no
O1 Y1 Y1 . 2_665 96.67(6) no
O1 Y1 O3 . . 143.71(9) no
O6 Y1 Y1 . 2_665 90.97(7) no
O6 Y1 O2 . . 91.15(9) no
O6 Y1 O1 . . 76.28(10) no
O6 Y1 O3 . . 69.43(10) no
O3 Y1 Y1 . 2_665 95.47(6) no
O5 Y1 Y1 . 2_665 105.60(8) no
O5 Y1 O4 . . 72.65(10) no
O5 Y1 O2 . 2_665 82.4(1) no
O5 Y1 O2 . . 125.17(10) no
O5 Y1 O7 . . 87.11(11) no
O5 Y1 O1 . . 139.37(11) no
O5 Y1 O6 . . 135.34(10) no
O5 Y1 O3 . . 67.93(10) no
C17 O4 Y1 . . 137.9(3) no
Y1 O2 Y1 2_665 . 112.48(10) no
C7 O2 Y1 . . 121.1(2) no
C7 O2 Y1 . 2_665 125.8(2) no
C30 O7 Y1 . . 136.9(3) no
C2 O1 Y1 . . 112.4(2) no
C2 O1 C1 . . 117.2(4) no
C1 O1 Y1 . . 129.5(3) no
C32 O6 Y1 . . 135.7(3) no
C6 O3 Y1 2_665 . 113.3(2) no
C6 O3 C8 2_665 . 116.4(3) no
C8 O3 Y1 . . 125.7(3) no
C15 O5 Y1 . . 138.0(3) no
C7 C2 O1 . . 113.5(4) no
C3 C2 O1 . . 125.1(4) no
C3 C2 C7 . . 121.5(4) no
O2 C7 C2 . . 120.6(3) no
O2 C7 C6 . . 120.9(4) no
C2 C7 C6 . . 118.4(4) no
C24 C29 C30 . . 118.3(4) no
C24 C29 C28 . . 118.1(4) no
C28 C29 C30 . . 123.6(4) no
C38 C33 C32 . . 122.9(4) no
C38 C33 C34 . . 118.9(4) no
C34 C33 C32 . . 118.1(4) no
O7 C30 C29 . . 115.6(4) no
O7 C30 C31 . . 124.0(4) no
C31 C30 C29 . . 120.3(4) no
O4 C17 C18 . . 116.1(4) no
O4 C17 C16 . . 123.3(4) no
C16 C17 C18 . . 120.6(4) no
C33 C38 H38 . . 119.80 no
C37 C38 C33 . . 120.4(5) no
C37 C38 H38 . . 119.80 no
C2 C3 H3 . . 120.60 no
C2 C3 C4 . . 118.7(5) no
C4 C3 H3 . . 120.60 no
O3 C6 C7 2_665 . 114.0(4) no
O3 C6 C5 2_665 . 125.4(4) no
C5 C6 C7 . . 120.6(4) no
O6 C32 C33 . . 116.3(4) no
O6 C32 C31 . . 124.1(4) no
C31 C32 C33 . . 119.6(4) no
C29 C24 H24 . . 119.20 no
C29 C24 C25 . . 121.5(5) no
C25 C24 H24 . . 119.20 no
C18 C23 H23 . . 119.60 no
C22 C23 H23 . . 119.60 no
C22 C23 C18 . . 120.8(5) no
C23 C18 C17 . . 118.7(4) no
C19 C18 C17 . . 123.0(4) no
C19 C18 C23 . . 118.3(4) no
C30 C31 C32 . . 124.3(4) no
C30 C31 H31 . . 117.80 no
C32 C31 H31 . . 117.80 no
O5 C15 C16 . . 123.6(4) no
O5 C15 C14 . . 115.7(4) no
C16 C15 C14 . . 120.8(4) no
C14 C13 H13 . . 119.60 no
C14 C13 C12 . . 120.8(6) no
C12 C13 H13 . . 119.60 no
C3 C4 H4 . . 119.30 no
C5 C4 C3 . . 121.5(5) no
C5 C4 H4 . . 119.30 no
C17 C16 H16 . . 118.10 no
C15 C16 C17 . . 123.7(4) no
C15 C16 H16 . . 118.10 no
C6 C5 H5 . . 120.40 no
C4 C5 C6 . . 119.3(4) no
C4 C5 H5 . . 120.40 no
C38 C37 H37 . . 119.80 no
C36 C37 C38 . . 120.3(6) no
C36 C37 H37 . . 119.80 no
C13 C14 C15 . . 123.1(5) no
C13 C14 C9 . . 118.8(5) no
C9 C14 C15 . . 118.0(5) no
C23 C22 H22 . . 119.90 no
C21 C22 C23 . . 120.2(5) no
C21 C22 H22 . . 119.90 no
O1 C1 H1A . . 109.50 no
O1 C1 H1B . . 109.50 no
O1 C1 H1C . . 109.50 no
H1A C1 H1B . . 109.50 no
H1A C1 H1C . . 109.50 no
H1B C1 H1C . . 109.50 no
C18 C19 H19 . . 119.70 no
C18 C19 C20 . . 120.6(5) no
C20 C19 H19 . . 119.70 no
O3 C8 H8A . . 109.50 no
O3 C8 H8B . . 109.50 no
O3 C8 H8C . . 109.50 no
H8A C8 H8B . . 109.50 no
H8A C8 H8C . . 109.50 no
H8B C8 H8C . . 109.50 no
C22 C21 H21 . . 120.00 no
C22 C21 C20 . . 120.1(5) no
C20 C21 H21 . . 120.00 no
C19 C20 H20 . . 120.00 no
C21 C20 C19 . . 120.0(5) no
C21 C20 H20 . . 120.00 no
C37 C36 H36 . . 119.70 no
C37 C36 C35 . . 120.6(5) no
C35 C36 H36 . . 119.70 no
C29 C28 H28 . . 120.40 no
C29 C28 C27 . . 119.1(5) no
C27 C28 H28 . . 120.40 no
C24 C25 H25 . . 120.00 no
C26 C25 C24 . . 119.9(6) no
C26 C25 H25 . . 120.00 no
C25 C26 H26 . . 120.20 no
C27 C26 C25 . . 119.6(5) no
C27 C26 H26 . . 120.20 no
C33 C34 H34 . . 119.90 no
C35 C34 C33 . . 120.3(5) no
C35 C34 H34 . . 119.90 no
Cl3 C40 H40 . . 107.00 no
Cl2 C40 Cl3 . . 110.2(4) no
Cl2 C40 H40 . . 107.00 no
Cl1 C40 Cl3 . . 112.4(5) no
Cl1 C40 Cl2 . . 112.8(5) no
Cl1 C40 H40 . . 107.00 no
C14 C9 H9 . . 119.60 no
C14 C9 C10 . . 120.8(6) no
C10 C9 H9 . . 119.60 no
C13 C12 H12 . . 120.50 no
C11 C12 C13 . . 118.9(6) no
C11 C12 H12 . . 120.50 no
Cl5 C39 H39 . . 108.20 no
Cl6 C39 Cl5 . . 108.5(5) no
Cl6 C39 H39 . . 108.20 no
Cl4 C39 Cl5 . . 115.4(5) no
Cl4 C39 Cl6 . . 108.0(6) no
Cl4 C39 H39 . . 108.20 no
C9 C10 H10 . . 120.60 no
C11 C10 C9 . . 118.7(7) no
C11 C10 H10 . . 120.60 no
C28 C27 H27 . . 119.20 no
C26 C27 C28 . . 121.6(5) no
C26 C27 H27 . . 119.20 no
C36 C35 H35 . . 120.30 no
C34 C35 C36 . . 119.4(6) no
C34 C35 H35 . . 120.30 no
C12 C11 C10 . . 121.9(6) no
C12 C11 H11 . . 119.00 no
C10 C11 H11 . . 119.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Y1 Y1 2_665 3.8095(8) no
Y1 O4 . 2.271(3) no
Y1 O2 . 2.302(2) no
Y1 O2 2_665 2.280(3) no
Y1 O7 . 2.270(3) no
Y1 O1 . 2.599(3) no
Y1 O6 . 2.295(3) no
Y1 O3 . 2.688(3) no
Y1 O5 . 2.265(3) no
Cl5 C39 . 1.732(8) no
Cl3 C40 . 1.750(9) no
Cl6 C39 . 1.710(9) no
O4 C17 . 1.264(5) no
Cl2 C40 . 1.689(9) no
O2 Y1 2_665 2.280(3) no
O2 C7 . 1.336(5) no
Cl4 C39 . 1.703(9) no
O7 C30 . 1.273(5) no
O1 C2 . 1.391(5) no
O1 C1 . 1.417(6) no
O6 C32 . 1.262(5) no
O3 C6 2_665 1.376(5) no
O3 C8 . 1.423(5) no
O5 C15 . 1.270(5) no
Cl1 C40 . 1.679(7) no
C2 C7 . 1.378(6) no
C2 C3 . 1.375(6) no
C7 C6 . 1.394(5) no
C29 C30 . 1.492(6) no
C29 C24 . 1.374(7) no
C29 C28 . 1.389(6) no
C33 C38 . 1.380(6) no
C33 C32 . 1.487(6) no
C33 C34 . 1.380(6) no
C30 C31 . 1.391(6) no
C17 C18 . 1.490(6) no
C17 C16 . 1.399(6) no
C38 H38 . 0.9300 no
C38 C37 . 1.379(7) no
C3 H3 . 0.9300 no
C3 C4 . 1.376(7) no
C6 O3 2_665 1.376(5) no
C6 C5 . 1.378(6) no
C32 C31 . 1.408(6) no
C24 H24 . 0.9300 no
C24 C25 . 1.379(7) no
C23 H23 . 0.9300 no
C23 C18 . 1.386(6) no
C23 C22 . 1.378(6) no
C18 C19 . 1.384(6) no
C31 H31 . 0.9300 no
C15 C16 . 1.381(6) no
C15 C14 . 1.488(6) no
C13 H13 . 0.9300 no
C13 C14 . 1.378(7) no
C13 C12 . 1.391(8) no
C4 H4 . 0.9300 no
C4 C5 . 1.368(7) no
C16 H16 . 0.9300 no
C5 H5 . 0.9300 no
C37 H37 . 0.9300 no
C37 C36 . 1.341(9) no
C14 C9 . 1.380(8) no
C22 H22 . 0.9300 no
C22 C21 . 1.367(8) no
C1 H1A . 0.9600 no
C1 H1B . 0.9600 no
C1 H1C . 0.9600 no
C19 H19 . 0.9300 no
C19 C20 . 1.386(7) no
C8 H8A . 0.9600 no
C8 H8B . 0.9600 no
C8 H8C . 0.9600 no
C21 H21 . 0.9300 no
C21 C20 . 1.370(8) no
C20 H20 . 0.9300 no
C36 H36 . 0.9300 no
C36 C35 . 1.386(9) no
C28 H28 . 0.9300 no
C28 C27 . 1.391(7) no
C25 H25 . 0.9300 no
C25 C26 . 1.358(8) no
C26 H26 . 0.9300 no
C26 C27 . 1.349(9) no
C34 H34 . 0.9300 no
C34 C35 . 1.376(7) no
C40 H40 . 0.9800 no
C9 H9 . 0.9300 no
C9 C10 . 1.394(8) no
C12 H12 . 0.9300 no
C12 C11 . 1.362(11) no
C39 H39 . 0.9800 no
C10 H10 . 0.9300 no
C10 C11 . 1.363(11) no
C27 H27 . 0.9300 no
C35 H35 . 0.9300 no
C11 H11 . 0.9300 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Y1 Y1 O4 C17 2_665 . 94.8(4) no
Y1 Y1 O2 C7 2_665 . 171.7(3) no
Y1 Y1 O7 C30 2_665 . -14.4(6) no
Y1 Y1 O1 C2 2_665 . 31.7(3) no
Y1 Y1 O1 C1 2_665 . -159.4(5) no
Y1 Y1 O6 C32 2_665 . -172.5(4) no
Y1 Y1 O3 C6 2_665 2_665 -23.9(3) no
Y1 Y1 O3 C8 2_665 . -179.0(4) no
Y1 Y1 O5 C15 2_665 . -84.7(4) no
Y1 O4 C17 C18 . . -172.4(3) no
Y1 O4 C17 C16 . . 6.1(7) no
Y1 O2 C7 C2 . . 24.0(5) no
Y1 O2 C7 C2 2_665 . -165.4(3) no
Y1 O2 C7 C6 . . -156.0(3) no
Y1 O2 C7 C6 2_665 . 14.6(5) no
Y1 O7 C30 C29 . . -179.9(3) no
Y1 O7 C30 C31 . . 1.1(7) no
Y1 O1 C2 C7 . . -20.4(4) no
Y1 O1 C2 C3 . . 159.3(4) no
Y1 O6 C32 C33 . . 168.3(3) no
Y1 O6 C32 C31 . . -10.4(7) no
Y1 O5 C15 C16 . . -5.4(8) no
Y1 O5 C15 C14 . . 173.9(3) no
O4 Y1 O2 Y1 . 2_665 -122.03(13) no
O4 Y1 O2 C7 . . 49.7(3) no
O4 Y1 O7 C30 . . -153.8(4) no
O4 Y1 O1 C2 . . -64.3(3) no
O4 Y1 O1 C1 . . 104.6(5) no
O4 Y1 O6 C32 . . 81.6(4) no
O4 Y1 O3 C6 . 2_665 85.4(3) no
O4 Y1 O3 C8 . . -69.7(4) no
O4 Y1 O5 C15 . . 8.8(4) no
O4 C17 C18 C23 . . 20.5(6) no
O4 C17 C18 C19 . . -157.0(4) no
O4 C17 C16 C15 . . 3.0(8) no
O2 Y1 O4 C17 2_665 . 63.8(4) no
O2 Y1 O4 C17 . . 123.1(4) no
O2 Y1 O2 Y1 2_665 2_665 0.00 no
O2 Y1 O2 C7 2_665 . 171.7(3) no
O2 Y1 O7 C30 2_665 . 61.6(5) no
O2 Y1 O7 C30 . . -76.2(4) no
O2 Y1 O1 C2 . . 22.9(3) no
O2 Y1 O1 C2 2_665 . 41.9(3) no
O2 Y1 O1 C1 . . -168.1(5) no
O2 Y1 O1 C1 2_665 . -149.1(4) no
O2 Y1 O6 C32 2_665 . -138.5(4) no
O2 Y1 O6 C32 . . 153.9(4) no
O2 Y1 O3 C6 2_665 2_665 -11.6(2) no
O2 Y1 O3 C6 . 2_665 -37.5(3) no
O2 Y1 O3 C8 2_665 . -166.7(4) no
O2 Y1 O3 C8 . . 167.4(4) no
O2 Y1 O5 C15 . . -54.2(5) no
O2 Y1 O5 C15 2_665 . -109.7(4) no
O2 C7 C6 O3 . 2_665 -1.0(6) no
O2 C7 C6 C5 . . 178.7(4) no
O7 Y1 O4 C17 . . -95.0(4) no
O7 Y1 O2 Y1 . 2_665 155.55(12) no
O7 Y1 O2 C7 . . -32.7(3) no
O7 Y1 O1 C2 . . -162.5(3) no
O7 Y1 O1 C1 . . 6.4(5) no
O7 Y1 O6 C32 . . 9.9(4) no
O7 Y1 O3 C6 . 2_665 171.0(3) no
O7 Y1 O3 C8 . . 15.9(4) no
O7 Y1 O5 C15 . . 103.5(4) no
O7 C30 C31 C32 . . 2.8(7) no
O1 Y1 O4 C17 . . -170.8(4) no
O1 Y1 O2 Y1 . 2_665 164.15(15) no
O1 Y1 O2 C7 . . -24.1(3) no
O1 Y1 O7 C30 . . -84.1(4) no
O1 Y1 O6 C32 . . 90.9(4) no
O1 Y1 O3 C6 . 2_665 -133.0(3) no
O1 Y1 O3 C8 . . 71.9(4) no
O1 Y1 O5 C15 . . 36.0(5) no
O1 C2 C7 O2 . . 0.7(6) no
O1 C2 C7 C6 . . -179.3(3) no
O1 C2 C3 C4 . . -179.5(5) no
O6 Y1 O4 C17 . . -161.2(4) no
O6 Y1 O2 Y1 . 2_665 90.01(12) no
O6 Y1 O2 C7 . . -98.2(3) no
O6 Y1 O7 C30 . . -5.1(4) no
O6 Y1 O1 C2 . . 121.0(3) no
O6 Y1 O1 C1 . . -70.0(5) no
O6 Y1 O3 C6 . 2_665 -112.9(3) no
O6 Y1 O3 C8 . . 92.0(4) no
O6 Y1 O5 C15 . . 167.4(4) no
O6 C32 C31 C30 . . 1.8(7) no
O3 Y1 O4 C17 . . -13.7(5) no
O3 Y1 O2 Y1 . 2_665 25.03(16) no
O3 Y1 O2 C7 . . -163.2(2) no
O3 Y1 O7 C30 . . 65.7(4) no
O3 Y1 O1 C2 . . 140.4(3) no
O3 Y1 O1 C1 . . -50.6(5) no
O3 Y1 O6 C32 . . -77.0(4) no
O3 Y1 O5 C15 . . -174.3(5) no
O3 C6 C5 C4 2_665 . -179.8(5) no
O5 Y1 O4 C17 . . -9.2(4) no
O5 Y1 O2 Y1 . 2_665 -62.18(16) no
O5 Y1 O2 C7 . . 109.6(3) no
O5 Y1 O7 C30 . . 133.8(4) no
O5 Y1 O1 C2 . . -91.9(3) no
O5 Y1 O1 C1 . . 77.1(5) no
O5 Y1 O6 C32 . . -58.9(4) no
O5 Y1 O3 C6 . 2_665 80.7(3) no
O5 Y1 O3 C8 . . -74.4(4) no
O5 C15 C16 C17 . . -3.4(8) no
O5 C15 C14 C13 . . 157.4(5) no
O5 C15 C14 C9 . . -20.8(7) no
C2 C7 C6 O3 . 2_665 179.0(4) no
C2 C7 C6 C5 . . -1.3(6) no
C2 C3 C4 C5 . . -1.1(9) no
C7 C2 C3 C4 . . 0.3(8) no
C7 C6 C5 C4 . . 0.5(7) no
C29 C30 C31 C32 . . -176.2(4) no
C29 C24 C25 C26 . . -1.4(10) no
C29 C28 C27 C26 . . -1.2(9) no
C33 C38 C37 C36 . . 0.6(9) no
C33 C32 C31 C30 . . -177.0(4) no
C33 C34 C35 C36 . . -2.4(9) no
C30 C29 C24 C25 . . 178.7(5) no
C30 C29 C28 C27 . . -177.4(5) no
C17 C18 C19 C20 . . 177.1(5) no
C38 C33 C32 O6 . . 150.7(4) no
C38 C33 C32 C31 . . -30.5(6) no
C38 C33 C34 C35 . . 1.3(8) no
C38 C37 C36 C35 . . -1.7(10) no
C3 C2 C7 O2 . . -179.1(4) no
C3 C2 C7 C6 . . 0.9(7) no
C3 C4 C5 C6 . . 0.7(9) no
C32 C33 C38 C37 . . -179.5(5) no
C32 C33 C34 C35 . . -179.5(5) no
C24 C29 C30 O7 . . -22.5(6) no
C24 C29 C30 C31 . . 156.6(5) no
C24 C29 C28 C27 . . 1.3(7) no
C24 C25 C26 C27 . . 1.5(10) no
C23 C18 C19 C20 . . -0.5(7) no
C23 C22 C21 C20 . . -0.5(8) no
C18 C17 C16 C15 . . -178.6(4) no
C18 C23 C22 C21 . . 0.4(8) no
C18 C19 C20 C21 . . 0.4(9) no
C15 C14 C9 C10 . . 179.3(6) no
C13 C14 C9 C10 . . 1.1(10) no
C13 C12 C11 C10 . . -0.8(12) no
C16 C17 C18 C23 . . -158.0(4) no
C16 C17 C18 C19 . . 24.4(7) no
C16 C15 C14 C13 . . -23.3(8) no
C16 C15 C14 C9 . . 158.5(5) no
C37 C36 C35 C34 . . 2.6(10) no
C14 C15 C16 C17 . . 177.4(4) no
C14 C13 C12 C11 . . -0.9(10) no
C14 C9 C10 C11 . . -2.7(12) no
C22 C23 C18 C17 . . -177.6(4) no
C22 C23 C18 C19 . . 0.1(7) no
C22 C21 C20 C19 . . 0.1(9) no
C1 O1 C2 C7 . . 169.1(4) no
C1 O1 C2 C3 . . -11.1(7) no
C28 C29 C30 O7 . . 156.2(4) no
C28 C29 C30 C31 . . -24.7(7) no
C28 C29 C24 C25 . . -0.1(8) no
C25 C26 C27 C28 . . -0.2(10) no
C34 C33 C38 C37 . . -0.4(7) no
C34 C33 C32 O6 . . -28.4(6) no
C34 C33 C32 C31 . . 150.4(4) no
C9 C10 C11 C12 . . 2.6(13) no
C12 C13 C14 C15 . . -177.5(5) no
C12 C13 C14 C9 . . 0.7(9) no
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-11-19T13:42:36+02:00
;
 Renamed data items '_geom_angle_atom_site_symbol_1',
 '_geom_angle_atom_site_symbol_2', '_geom_angle_atom_site_symbol_3',
 '_geom_bond_atom_site_symbol_1', '_geom_bond_atom_site_symbol_2',
 '_geom_torsion_atom_site_symbol_1', '_geom_torsion_atom_site_symbol_2',
 '_geom_torsion_atom_site_symbol_3', '_geom_torsion_atom_site_symbol_4'
 to '_geom_angle_atom_site_label_1', '_geom_angle_atom_site_label_2',
 '_geom_angle_atom_site_label_3', '_geom_bond_atom_site_label_1',
 '_geom_bond_atom_site_label_2', '_geom_torsion_atom_site_label_1',
 '_geom_torsion_atom_site_label_2', '_geom_torsion_atom_site_label_3',
 '_geom_torsion_atom_site_label_4' respectively.
;
